2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C12H19N3O4 — CID 79584356

IUPAC2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1c(C(NC(=O)OC(C)(C)C)C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O4/c1-7-8(6-13-15(7)5)9(10(16)17)14-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,14,18)(H,16,17)
InChIKeyOYRSXPQAZWHMAD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.38
Rot. Bonds3

About 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 79584356) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID79584356
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCc1c(C(NC(=O)OC(C)(C)C)C(=O)O)cnn1C
InChIInChI=1S/C12H19N3O4/c1-7-8(6-13-15(7)5)9(10(16)17)14-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,14,18)(H,16,17)
InChIKeyOYRSXPQAZWHMAD-UHFFFAOYSA-N
XLogP1.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(tert-butoxy)carbonyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
CID 64146240
2-amino-2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 75355602
5-[(tert-butoxy)carbonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 77605088
2-{[(tert-butoxy)carbonyl]amino}-3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 79020025
2-(((tert-butoxy)carbonyl)amino)-2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 83088702
4-({[(tert-butoxy)carbonyl]amino}methyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 125511772
2-{[(tert-butoxy)carbonyl]amino}-2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 138040117
2-(3-Fluoro-1-methylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 172191120
2-(1,5-Dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 79584541
Methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 79584542
Ethyl 2-(1,5-dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 79584637
2-amino-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetic acid
CID 82662244

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 79584356) is 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is Cc1c(C(NC(=O)OC(C)(C)C)C(=O)O)cnn1C.
What is the InChIKey of 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is OYRSXPQAZWHMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7-8(6-13-15(7)5)9(10(16)17)14-11(18)19-12(2,3)4/h6,9H,1-5H3,(H,14,18)(H,16,17).
What are the key properties of 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 79584356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).